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-------- Informations at step = 114 ------------
Optimization Method = SD
Total Energy = -517.5364879764
Real energy change = 0.0000000050
Decrease in energy = NO
Used time = 460.425
Convergence check :
Max. step size = 0.0000000000
Conv. limit for step size = 0.0010000000
Convergence in step size = YES
RMS step size = 0.0000000000
Conv. limit for RMS step = 0.0010000000
Convergence in RMS step = YES
Max. gradient = 0.0012644252
Conv. limit for gradients = 0.0010000000
Conv. for gradients = NO
RMS gradient = 0.0002927175
Conv. limit for RMS grad. = 0.0010000000
Conv. in RMS gradients = YES
---------------------------------------------------
I have been playing a bit with the parameters but I haven't managed to make it work.
Thanks again,
Kind regards,
Sara
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